集团变分法(CVM)的发展与应用

Recent developments and applications of cluster variation method(CVM)

阐述了集团变分法(CVM)配置熵近似的特点.概括介绍了CVM在近年来的发展与应用,包括CVM与相图计算CALPHAD方法相结合描述多元系中的短程和长程有序;CVM的配置熵与第一性原理的形成焓计算相结合评估相平衡;CVM与路径概率方法相结合描述非平衡过程;以及连续位移-CVM处理具有晶格畸变或热振动体系的相稳定性.阐明CVM在计算材料学领域越来越重要的作用.

The configurational entropies modeled by the cluster variation method（CVM） are briefly recalled, and the developments and applications of CVM in recent years are reviewed. The following contents are included：the CVM could be used in the CALPHAD approach to describe both short-and long-range order features in many ternary systems; CVM configurational entropy calculation plays a more important role in ab-initio phase diagram calculations; via the path probability method（PPM）, CVM can handle non-equilibrium processes; and with the development of the continuous displacement cluster variation method, the restriction to rigid lattice models can be dismissed, and the effects of atomic displacements and thermal vibrations on phase stability can be described. All these show that CVM plays a more and more important role in computational materials science.